(3R,4R)-3-cyclopropyl-4-methyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 760154
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(c2cc(C(=O)N3CCCC3)ccn2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N3O2/c1-13-11-21(12-18(13,23)15-4-5-15)16-10-14(6-7-19-16)17(22)20-8-2-3-9-20/h6-7,10,13,15,23H,2-5,8-9,11-12H2,1H3/t13-,18+/m1/s1
• InChIKey: DDJDVIRUDMMMMK-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-3-pyrrolidinol

理论计算性质

Provided by Chembridge

• LOG S: -2.93
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.14

JChem

• 摩尔折射率: 90.1629 cm^3
• 极化性: 33.942486 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.936834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5512156
• LogD (pH = 7.4): 1.6029302
• Log P: 1.6036341