(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 698375
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1CCN(CCC1)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-15-6-3-4-7-16(15)17-12-23(13-18(17)20(25)26)19(24)14-22-9-5-8-21(2)10-11-22/h3-4,6-7,17-18H,5,8-14H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: BEFATVMDLKHGLP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-4-(2-methylphenyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8652894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7510345
• LogD (pH = 7.4): -1.7323799
• Log P: -1.7215538
• 摩尔折射率: 101.8385 cm^3
• 极化性: 39.34907 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.5
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4