(1S,3R)-N1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 453643
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1([C@@](C(=O)NCc2cc3c(OCCC3)cc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1ccc2c(c1)CCCO2)N(C)C
• InChI: InChI=1S/C22H32N2O3/c1-21(2)17(19(25)24(4)5)10-11-22(21,3)20(26)23-14-15-8-9-18-16(13-15)7-6-12-27-18/h8-9,13,17H,6-7,10-12,14H2,1-5H3,(H,23,26)/t17-,22+/m0/s1
• InChIKey: SNYRTTSETBBVTN-HTAPYJJXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-(3,4-dihydro-2H-chromen-6-ylmethyl)-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Log P: 2.9198148
• 摩尔折射率: 106.3304 cm^3
• 极化性: 41.347607 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.577257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9198136
• LogD (pH = 7.4): 2.9198148

Provided by Chembridge

• Log P: 2.67
• LOG S: -4.2
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1