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

• ChemBase编号: 777000
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1CCN(CCC1)C)C1CC1)C(=O)O
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H27N3O3/c1-17-5-2-6-18(8-7-17)11-15(20)19-9-13(12-3-4-12)14(10-19)16(21)22/h12-14H,2-11H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: YHJWDNUOSODGES-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8100252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1279416
• LogD (pH = 7.4): -3.1128058
• Log P: -3.1018043
• 摩尔折射率: 84.0497 cm^3
• 极化性: 32.810543 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: 0.47
• LOG S: -1.86
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4