(2R,3R)-3-[4-(pyrrolidin-1-yl)piperidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 838516
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC(N3CCCC3)CC1)O)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC(CC2)N2CCCC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H33N3O/c26-21-20(25-15-7-17(8-16-25)24-13-3-4-14-24)18-5-1-2-6-19(18)22(21)9-11-23-12-10-22/h1-2,5-6,17,20-21,23,26H,3-4,7-16H2/t20-,21+/m1/s1
• InChIKey: PQEJSFWDCNQKCV-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.37
• LOG S: -1.95
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4

JChem

• LogD (pH = 5.5): -7.1930037
• LogD (pH = 7.4): -4.020695
• Log P: 1.4195962
• 摩尔折射率: 106.635 cm^3
• 极化性: 42.013958 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.905061
• 质子受体: 4
• 质子供体: 2