2-cyclopentyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 393082
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CC1CCCC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC2CCCC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H30N2O2/c1-25-20-19(23-18(24)14-15-6-2-3-7-15)16-8-4-5-9-17(16)21(20)10-12-22-13-11-21/h4-5,8-9,15,19-20,22H,2-3,6-7,10-14H2,1H3,(H,23,24)/t19-,20+/m1/s1
• InChIKey: KKBVQTYNBWTRAC-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: 2-cyclopentyl-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.616322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7282853
• LogD (pH = 7.4): -0.028231055
• Log P: 2.4908724
• 摩尔折射率: 98.9449 cm^3
• 极化性: 39.18768 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 3.47
• LOG S: -4.66
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4