(3R,4R)-3-cyclopropyl-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 361437
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H23NO2/c1-12-10-19(11-18(12,21)16-7-8-16)17(20)15-6-5-13-3-2-4-14(13)9-15/h5-6,9,12,16,21H,2-4,7-8,10-11H2,1H3/t12-,18+/m1/s1
• InChIKey: NMQBPIHUYOKRKH-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7206929
• LogD (pH = 7.4): 2.720693
• Log P: 2.720693
• 摩尔折射率: 82.9179 cm^3
• 极化性: 31.691835 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.84
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2