(2R,3R)-3-amino-1'-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 507505
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(C(=O)N2CCC3(c4c([C@H]([C@@H]3O)N)cccc4)CC2)(CC1)Cn1nccc1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)C1(CC1)Cn1cccn1)cccc2
• InChI: InChI=1S/C21H26N4O2/c22-17-15-4-1-2-5-16(15)21(18(17)26)8-12-24(13-9-21)19(27)20(6-7-20)14-25-11-3-10-23-25/h1-5,10-11,17-18,26H,6-9,12-14,22H2/t17-,18+/m1/s1
• InChIKey: BTCOQWHOGAJXBW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1756291
• LogD (pH = 7.4): -0.94383043
• Log P: 0.7560289
• 摩尔折射率: 113.5145 cm^3
• 极化性: 39.991264 Å^3
• 极化表面积: 84.38 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: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.43
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3