(2R,3R)-3-amino-1'-(isoquinoline-1-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 655250
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1c3c(ccn1)cccc3)CC2
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C23H23N3O2/c24-19-17-7-3-4-8-18(17)23(21(19)27)10-13-26(14-11-23)22(28)20-16-6-2-1-5-15(16)9-12-25-20/h1-9,12,19,21,27H,10-11,13-14,24H2/t19-,21+/m1/s1
• InChIKey: IJPQOEBEUYIHHX-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(isoquinoline-1-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(isoquinoline-1-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(1-isoquinolinylcarbonyl)-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): -1.1384275
• LogD (pH = 7.4): 0.093277566
• Log P: 1.7931356
• 摩尔折射率: 107.7313 cm^3
• 极化性: 42.967667 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 1