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

• ChemBase编号: 542378
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCCC)C)O)CCN(Cc1cnccc1)CC2
• Canonical SMILES: CCCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccnc1)C
• InChI: InChI=1S/C24H33N3O/c1-3-4-14-26(2)22-20-9-5-6-10-21(20)24(23(22)28)11-15-27(16-12-24)18-19-8-7-13-25-17-19/h5-10,13,17,22-23,28H,3-4,11-12,14-16,18H2,1-2H3/t22-,23+/m1/s1
• InChIKey: JCYMKDRTWBLMFX-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9596872
• LogD (pH = 7.4): 0.12915681
• Log P: 3.2007403
• 摩尔折射率: 115.2669 cm^3
• 极化性: 45.126953 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -2.47
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6