(2R,3R)-3-[methyl(quinolin-6-ylmethyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 469263
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1cc3c(nccc3)cc1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H27N3O/c1-27(16-17-8-9-21-18(15-17)5-4-12-26-21)22-19-6-2-3-7-20(19)24(23(22)28)10-13-25-14-11-24/h2-9,12,15,22-23,25,28H,10-11,13-14,16H2,1H3/t22-,23+/m1/s1
• InChIKey: CDCQRHKUMSUYSN-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[methyl(quinolin-6-ylmethyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[methyl(quinolin-6-ylmethyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[methyl(6-quinolinylmethyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3895135
• LogD (pH = 7.4): -0.749083
• Log P: 2.8691204
• 摩尔折射率: 112.1768 cm^3
• 极化性: 45.325626 Å^3
• 极化表面积: 48.39 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: 2.57
• LOG S: -3.11
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3