(2R,3R)-3-[(3-methoxypropyl)(methyl)amino]-1'-(3-methylbut-2-en-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 538893
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCCOC)C)O)CCN(CC2)CC=C(C)C
• Canonical SMILES: COCCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)CC=C(C)C)C
• InChI: InChI=1S/C23H36N2O2/c1-18(2)10-14-25-15-11-23(12-16-25)20-9-6-5-8-19(20)21(22(23)26)24(3)13-7-17-27-4/h5-6,8-10,21-22,26H,7,11-17H2,1-4H3/t21-,22+/m1/s1
• InChIKey: KZPZXUJXCGZULU-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[(3-methoxypropyl)(methyl)amino]-1'-(3-methylbut-2-en-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[(3-methoxypropyl)(methyl)amino]-1'-(3-methylbut-2-en-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[(3-methoxypropyl)(methyl)amino]-1'-(3-methyl-2-buten-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.300433
• LogD (pH = 7.4): -0.09046156
• Log P: 2.7442708
• 摩尔折射率: 113.9647 cm^3
• 极化性: 44.239517 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.77
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7