(2R,3R)-3-(azepan-1-yl)-1'-cyclopentyl-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 817465
• 分子式: C24H36N2O
• 平均质量: 368.55544
• 单一同位素质量: 368.28276378
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCCCC1)O)CCN(CC2)C1CCCC1
• Canonical SMILES: O[C@H]1[C@H](N2CCCCCC2)c2c(C31CCN(CC3)C1CCCC1)cccc2
• InChI: InChI=1S/C24H36N2O/c27-23-22(26-15-7-1-2-8-16-26)20-11-5-6-12-21(20)24(23)13-17-25(18-14-24)19-9-3-4-10-19/h5-6,11-12,19,22-23,27H,1-4,7-10,13-18H2/t22-,23+/m1/s1
• InChIKey: ZSTZDXFMFWUWPJ-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(azepan-1-yl)-1'-cyclopentyl-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(azepan-1-yl)-1'-cyclopentyl-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(1-azepanyl)-1'-cyclopentyl-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7467148
• LogD (pH = 7.4): -0.42144027
• Log P: 4.019677
• 摩尔折射率: 112.0938 cm^3
• 极化性: 44.18228 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.45
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2