(3R,4R)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 431149
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1C[C@H]([C@](C1)(O)C(C)C)C)C1CCC1
• InChI: InChI=1S/C18H32N2O2/c1-13(2)18(22)12-20(11-14(18)3)16-7-9-19(10-8-16)17(21)15-5-4-6-15/h13-16,22H,4-12H2,1-3H3/t14-,18-/m1/s1
• InChIKey: CICIECVQTHVDNJ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-3-isopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[1-(cyclobutylcarbonyl)-4-piperidinyl]-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.972657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8970758
• LogD (pH = 7.4): -1.0960624
• Log P: 1.5737301
• 摩尔折射率: 88.6197 cm^3
• 极化性: 35.0488 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3