(2S,4R)-N-cycloheptyl-1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 667553
• 分子式: C30H36N6O3
• 平均质量: 528.64524
• 单一同位素质量: 528.28488904
• SMILES: N1([C@H](C(=O)NC2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1cc2c(c(c(o2)C)c2ccccc2)cc1OC
• Canonical SMILES: COc1cc2c(cc1CN1C[C@@H](C[C@H]1C(=O)NC1CCCCCC1)n1cnnn1)oc(c2c1ccccc1)C
• InChI: InChI=1S/C30H36N6O3/c1-20-29(21-10-6-5-7-11-21)25-16-27(38-2)22(14-28(25)39-20)17-35-18-24(36-19-31-33-34-36)15-26(35)30(37)32-23-12-8-3-4-9-13-23/h5-7,10-11,14,16,19,23-24,26H,3-4,8-9,12-13,15,17-18H2,1-2H3,(H,32,37)/t24-,26+/m1/s1
• InChIKey: QWACSWLRCSBJCX-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-cycloheptyl-1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-cycloheptyl-1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-cycloheptyl-1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.963926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1459033
• LogD (pH = 7.4): 4.1838684
• Log P: 4.242782
• 摩尔折射率: 162.4871 cm^3
• 极化性: 59.813614 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 5.85
• LOG S: -6.44
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6