(3S,4S)-4-cyclopropyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 482240
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCN(CCC1)C)C1CC1)C(=O)O
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H29N3O3/c1-18-6-2-7-19(10-9-18)8-5-16(21)20-11-14(13-3-4-13)15(12-20)17(22)23/h13-15H,2-12H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: YDWVVDCJRGDQSI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9314485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1640544
• LogD (pH = 7.4): -2.8681707
• Log P: -2.871339
• 摩尔折射率: 88.7491 cm^3
• 极化性: 34.646225 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.96
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5