(2S,4R)-N-[2-(3-chlorophenyl)ethyl]-1-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 355534
• 分子式: C20H23ClN6OS
• 平均质量: 430.95422
• 单一同位素质量: 430.13425807
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1cc(Cl)ccc1)Cc1c(ccs1)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1sccc1C)n1cnnn1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN6OS/c1-14-6-8-29-19(14)12-26-11-17(27-13-23-24-25-27)10-18(26)20(28)22-7-5-15-3-2-4-16(21)9-15/h2-4,6,8-9,13,17-18H,5,7,10-12H2,1H3,(H,22,28)/t17-,18+/m1/s1
• InChIKey: IYTXASQLVLNKHM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-1-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-1-[(3-methylthiophen-2-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(3-chlorophenyl)ethyl]-1-[(3-methyl-2-thienyl)methyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.561044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2232158
• LogD (pH = 7.4): 2.851863
• Log P: 3.194186
• 摩尔折射率: 127.3852 cm^3
• 极化性: 43.637703 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.68
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7