(3R,4R)-3-cyclobutyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 598482
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1C[C@H]([C@](C1)(O)C1CCC1)C)C1CC1
• InChI: InChI=1S/C18H30N2O2/c1-13-11-20(12-18(13,22)15-3-2-4-15)16-7-9-19(10-8-16)17(21)14-5-6-14/h13-16,22H,2-12H2,1H3/t13-,18+/m1/s1
• InChIKey: ATDSHIHSNXUFAZ-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-[1-(cyclopropylcarbonyl)-4-piperidinyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.955167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3588674
• LogD (pH = 7.4): -1.5361869
• Log P: 1.1100042
• 摩尔折射率: 86.8175 cm^3
• 极化性: 34.321262 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: 1.64
• LOG S: -2.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3