[(2S,4R)-1-{3-azaspiro[5.5]undecan-9-yl}-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase编号: 672712
• 分子式: C17H33N3O
• 平均质量: 295.46342
• 单一同位素质量: 295.26236269
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)C1CCC2(CC1)CCNCC2
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C1CCC2(CC1)CCNCC2)N(C)C
• InChI: InChI=1S/C17H33N3O/c1-19(2)15-11-16(13-21)20(12-15)14-3-5-17(6-4-14)7-9-18-10-8-17/h14-16,18,21H,3-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: FWHIYUXTIVWYGF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-{3-azaspiro[5.5]undecan-9-yl}-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-{3-azaspiro[5.5]undecan-9-yl}-4-(dimethylamino)pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-1-(3-azaspiro[5.5]undec-9-yl)-4-(dimethylamino)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.109396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.2177644
• LogD (pH = 7.4): -4.7508597
• Log P: 0.77307343
• 摩尔折射率: 87.8044 cm^3
• 极化性: 35.062126 Å^3
• 极化表面积: 38.74 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: 1.41
• LOG S: -1.55
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 3