(3R)-3,4,4-trimethyl-1-[5-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 553021
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(c2ncc(C(=O)N3CCCCC3)cc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@](C(C1)(C)C)(C)O)N1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c1-17(2)12-21(13-18(17,3)23)15-8-7-14(11-19-15)16(22)20-9-5-4-6-10-20/h7-8,11,23H,4-6,9-10,12-13H2,1-3H3/t18-/m0/s1
• InChIKey: FVVIZFLFOVDDCN-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4,4-trimethyl-1-[5-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-3,4,4-trimethyl-1-[5-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-[5-(1-piperidinylcarbonyl)-2-pyridinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.160455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0355012
• LogD (pH = 7.4): 2.1156533
• Log P: 2.116785
• 摩尔折射率: 91.9134 cm^3
• 极化性: 34.666058 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.52
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2