(2R,3R)-3-{methyl[3-(pyrrolidin-1-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 499206
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCCN1CCCC1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCCN1CCCC1
• InChI: InChI=1S/C21H33N3O/c1-23(13-6-16-24-14-4-5-15-24)19-17-7-2-3-8-18(17)21(20(19)25)9-11-22-12-10-21/h2-3,7-8,19-20,22,25H,4-6,9-16H2,1H3/t19-,20+/m1/s1
• InChIKey: DPBCNGPPVXSCLC-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{methyl[3-(pyrrolidin-1-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{methyl[3-(pyrrolidin-1-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-{methyl[3-(1-pyrrolidinyl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.191479
• LogD (pH = 7.4): -3.6855843
• Log P: 1.4713944
• 摩尔折射率: 104.0684 cm^3
• 极化性: 40.904842 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.62
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 5