2-[(3S,4R)-3-propyl-4-[2-(pyrrolidin-1-yl)benzamido]pyrrolidin-1-yl]acetic acid

• ChemBase编号: 456520
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)O)CCC)c(N2CCCC2)cccc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccccc1N1CCCC1)CC(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-2-7-15-12-22(14-19(24)25)13-17(15)21-20(26)16-8-3-4-9-18(16)23-10-5-6-11-23/h3-4,8-9,15,17H,2,5-7,10-14H2,1H3,(H,21,26)(H,24,25)/t15-,17-/m0/s1
• InChIKey: USZHIWSDUOXRSU-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-propyl-4-[2-(pyrrolidin-1-yl)benzamido]pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3S,4R)-3-propyl-4-[2-(pyrrolidin-1-yl)benzamido]pyrrolidin-1-yl]acetic acid
• 别名: ((3S*,4R*)-3-propyl-4-{[2-(1-pyrrolidinyl)benzoyl]amino}-1-pyrrolidinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.8222087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35563904
• LogD (pH = 7.4): -0.36126727
• Log P: -0.35487667
• 摩尔折射率: 102.2914 cm^3
• 极化性: 38.82899 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -5.77
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7