1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 420431
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H29N3O2/c1-13-11-22(12-19(13,24)14-5-4-6-14)18(23)10-9-17-15-7-2-3-8-16(15)20-21-17/h13-14,24H,2-12H2,1H3,(H,20,21)/t13-,19+/m1/s1
• InChIKey: XPXFIPDDDFLQCD-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.922411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9765638
• LogD (pH = 7.4): 1.9767556
• Log P: 1.9767581
• 摩尔折射率: 94.0674 cm^3
• 极化性: 36.091003 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.81
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4