(3R,4S)-N,N-dimethyl-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 492184
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(c2cc(C(=O)N3CCCCC3)ccn2)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)c1nccc(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-15(2)17-13-24(14-18(17)22(3)4)19-12-16(8-9-21-19)20(25)23-10-6-5-7-11-23/h8-9,12,15,17-18H,5-7,10-11,13-14H2,1-4H3/t17-,18+/m1/s1
• InChIKey: NDXKNGGQYPLSSO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-N,N-dimethyl-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-N,N-dimethyl-1-[4-(1-piperidinylcarbonyl)-2-pyridinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5639758
• LogD (pH = 7.4): 0.833939
• Log P: 2.7841911
• 摩尔折射率: 103.8087 cm^3
• 极化性: 39.252674 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.96
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4