(3S,4R)-N,N-dimethyl-4-propyl-1-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 586977
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)C2CCN(C(=O)c3ccncc3)CC2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C21H32N4O2/c1-4-5-18-14-25(15-19(18)23(2)3)21(27)17-8-12-24(13-9-17)20(26)16-6-10-22-11-7-16/h6-7,10-11,17-19H,4-5,8-9,12-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: WTDBHRQVJNAJBF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-propyl-1-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-propyl-1-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(1-isonicotinoyl-4-piperidinyl)carbonyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.127116
• LogD (pH = 7.4): -0.5563697
• Log P: 1.1023933
• 摩尔折射率: 106.9745 cm^3
• 极化性: 41.164925 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.24
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5