(3S,4R)-1-(2-methoxypyridine-4-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 695163
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C16H25N3O2/c1-11(2)13-9-19(10-14(13)18(3)4)16(20)12-6-7-17-15(8-12)21-5/h6-8,11,13-14H,9-10H2,1-5H3/t13-,14+/m0/s1
• InChIKey: AZVCWWJWXWELRY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-methoxypyridine-4-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-1-(2-methoxypyridine-4-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-1-(2-methoxyisonicotinoyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5654999
• LogD (pH = 7.4): -0.005044714
• Log P: 1.6681098
• 摩尔折射率: 83.7013 cm^3
• 极化性: 32.156654 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4