(2R,3R)-1'-[3-(1H-pyrazol-1-yl)propyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 421925
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(CC2)CCCn1nccc1
• Canonical SMILES: O[C@H]1[C@H](N2CCCC2)c2c(C31CCN(CC3)CCCn1cccn1)cccc2
• InChI: InChI=1S/C23H32N4O/c28-22-21(26-13-3-4-14-26)19-7-1-2-8-20(19)23(22)9-17-25(18-10-23)12-6-16-27-15-5-11-24-27/h1-2,5,7-8,11,15,21-22,28H,3-4,6,9-10,12-14,16-18H2/t21-,22+/m1/s1
• InChIKey: LBTDKHQKKVIWNP-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[3-(1H-pyrazol-1-yl)propyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[3-(pyrazol-1-yl)propyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[3-(1H-pyrazol-1-yl)propyl]-3-(1-pyrrolidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

Provided by Chembridge

• Log P: 2.18
• LOG S: -2.83
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 124.3364 cm^3
• 极化性: 43.842247 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.905027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5678544
• LogD (pH = 7.4): -1.8865725
• Log P: 2.0653787