1-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 317273
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C(=O)(N1CCC2(c3c(CC2)cccc3)CC1)CC1NCCOC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCc1c2cccc1)CC1COCCN1
• InChI: InChI=1S/C19H26N2O2/c22-18(13-16-14-23-12-9-20-16)21-10-7-19(8-11-21)6-5-15-3-1-2-4-17(15)19/h1-4,16,20H,5-14H2
• InChIKey: WPWJOULTXLBCLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(morpholin-3-yl)ethanone
• 别名: 1'-(3-morpholinylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66390324
• LogD (pH = 7.4): 1.0526104
• Log P: 1.6247255
• 摩尔折射率: 90.3374 cm^3
• 极化性: 35.429222 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.07
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2