(3S,5S)-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1-methylpyrrolidin-3-amine

• ChemBase编号: 479560
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN1C)N
• InChI: InChI=1S/C18H26N4O3/c1-20-12-14(19)11-16(20)18(24)22-9-7-21(8-10-22)17(23)13-3-5-15(25-2)6-4-13/h3-6,14,16H,7-12,19H2,1-2H3/t14-,16-/m0/s1
• InChIKey: SSOCPBHQVUENDP-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1-methylpyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1-methylpyrrolidin-3-amine
• 别名: (3S,5S)-5-{[4-(4-methoxybenzoyl)-1-piperazinyl]carbonyl}-1-methyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8286526
• LogD (pH = 7.4): -2.508612
• Log P: -0.5577463
• 摩尔折射率: 95.405 cm^3
• 极化性: 36.91125 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.57
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 3