1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 464194
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)CCn1cccc1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)CCn1cccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-23(2)20-17-7-3-4-8-18(17)22(21(20)27)10-15-25(16-11-22)19(26)9-14-24-12-5-6-13-24/h3-8,12-13,20-21,27H,9-11,14-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: NXCIRENLSSVADR-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(pyrrol-1-yl)propan-1-one
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[3-(1H-pyrrol-1-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9146595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2823836
• LogD (pH = 7.4): 0.38893703
• Log P: 1.8120826
• 摩尔折射率: 107.0626 cm^3
• 极化性: 41.620605 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.25
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4